About tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate (PubChem CID 169313694) has the molecular formula C22H32F2N2O3S
and a molecular weight of 442.57 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate |
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| PubChem CID | 169313694 |
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| Molecular Formula | C22H32F2N2O3S |
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| Molecular Weight | 442.57 g/mol |
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| Exact Mass | 442.21 |
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| IUPAC Name | tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate |
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| SMILES | C/C(=N/[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)CC2CN(C(=O)OC(C)(C)C)C2)c1 |
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| InChI | InChI=1S/C22H32F2N2O3S/c1-15(25-30(28)21(5,6)7)17-9-8-10-18(11-17)22(23,24)12-16-13-26(14-16)19(27)29-20(2,3)4/h8-11,16H,12-14H2,1-7H3/b25-15-/t30-/m0/s1 |
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| InChIKey | SEOWQTOPTBJJSZ-KYAXXYLDSA-N |
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| XLogP | 5.31 |
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| TPSA | 58.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.57 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate (CID 169313694) is tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate is C/C(=N/[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)CC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
The InChIKey is SEOWQTOPTBJJSZ-KYAXXYLDSA-N. The full InChI is InChI=1S/C22H32F2N2O3S/c1-15(25-30(28)21(5,6)7)17-9-8-10-18(11-17)22(23,24)12-16-13-26(14-16)19(27)29-20(2,3)4/h8-11,16H,12-14H2,1-7H3/b25-15-/t30-/m0/s1.
What are the key properties of tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate has a molecular weight of 442.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate is sourced from PubChem (CID 169313694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).